Gaussian 09 GINC-KIMIK2031 CBGUSER 000164835 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.12009999999987 0 1 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18307.inp" -scrdir="/scratch/" chk=000164835.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 12 12 12 13 13 15 16 16 16 17 18 18 18 14 8 8 9 9 10 11 13 12 14 27 11 15 14 19 20 17 16 21 22 15 23 17 18 24 25 26 28 29 30 1.2282 1.2633 1.2632 1.2614 1.2616 1.4596 1.3632 1.3636 1.4368 1.3915 1.016 1.4027 1.4064 1.5136 1.0894 1.1001 1.3775 1.524 1.0955 1.0953 1.3775 1.0826 1.4167 1.5221 1.096 1.0965 1.0823 1.0947 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 10 11 12 12 14 2 2 3 4 4 5 6 6 6 14 14 19 6 6 8 7 7 7 16 16 21 6 6 15 1 1 7 9 9 13 12 12 12 18 18 24 11 11 15 16 16 16 28 28 29 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 11 13 13 14 27 27 3 11 11 5 15 15 14 19 20 19 20 20 8 17 17 16 21 22 21 22 22 15 23 23 7 10 10 13 17 17 18 24 25 24 25 25 15 26 26 28 29 30 29 30 30 125.729 123.8452 110.4257 123.1404 117.8144 119.0445 120.6604 119.6675 119.6721 120.946 119.5267 119.5274 112.7996 112.5403 105.4736 114.6036 106.2051 104.1617 122.8771 107.417 129.7059 112.3855 109.0985 107.3518 109.5935 110.441 107.8419 107.4061 121.2488 131.3447 124.8933 123.4435 111.663 124.7046 127.9197 107.3754 112.7368 108.9589 109.9732 108.9789 108.9114 107.1207 107.3758 125.683 126.9412 110.9956 110.0647 111.497 108.0159 108.4092 107.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 13 13 13 10 10 13 13 10 10 11 11 14 14 14 27 27 27 12 12 27 27 2 2 3 3 4 4 5 5 6 6 19 19 20 20 6 6 8 8 7 7 7 21 21 21 22 22 22 6 6 23 23 9 9 13 13 12 12 12 24 24 24 25 25 25 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 14 19 20 14 19 20 8 17 8 17 15 23 15 23 16 21 22 16 21 22 1 10 1 10 6 17 6 17 13 17 13 17 1 7 1 7 1 7 15 26 15 26 18 24 25 18 24 25 18 24 25 9 17 9 17 11 26 11 26 28 29 30 28 29 30 28 29 30 -90.0324 41.5304 154.4694 90.0067 -138.4305 -25.4915 -0.0295 -179.9756 179.9359 -0.0102 179.9765 -0.2093 0.0103 179.8245 90.0087 -31.7548 -148.363 -89.6946 148.542 31.9338 -0.0041 -179.8712 179.6957 -0.1714 -179.9327 0.0004 0.0458 179.979 -179.7773 -0.0024 0.2083 179.9832 0.7413 -179.3894 -129.7876 50.0818 115.7999 -64.3307 0.006 -179.9562 -179.9351 0.1027 60.8958 -177.9858 -60.8538 -177.623 -56.5046 60.6274 -58.9541 62.1643 179.2963 179.8077 -0.0062 0.0193 -179.7947 -179.806 0.1556 0.0001 179.9617 57.139 176.6674 -63.8384 -63.968 55.5604 175.0546 179.4872 -60.9844 58.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7582 LenP2D= 24728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.41D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00122 0.00278 0.00312 0.00459 0.01059 0.01419 0.01601 0.01696 0.01939 0.02014 0.02147 0.02286 0.02415 0.03106 0.03648 0.03771 0.04463 0.04627 0.04887 0.05270 0.05546 0.05679 0.06266 0.07248 0.08532 0.09437 0.09664 0.09941 0.10704 0.12304 0.12879 0.13569 0.15342 0.15806 0.15964 0.16082 0.16134 0.16630 0.20886 0.22014 0.22685 0.23454 0.24343 0.24802 0.24947 0.24965 0.25024 0.25248 0.25734 0.26332 0.28209 0.28399 0.30322 0.30687 0.31884 0.33650 0.34160 0.34178 0.34295 0.34309 0.34416 0.34666 0.34856 0.34959 0.35694 0.35768 0.37766 0.38719 0.40424 0.43369 0.43902 0.45008 0.46052 0.47094 0.48353 0.50232 0.51424 0.62009 0.74107 0.78471 0.79058 0.79136 0.89494 RFO step: Lambda=-1.85840581D-08. 1 2 3 0.00185656 0.00000170 0.00000000 0.00000108 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.39716 2.43699 2.47777 2.44104 2.44620 2.80105 2.68063 2.59925 2.78842 2.59141 1.94043 2.70467 2.73634 2.93830 2.07517 2.08035 2.65546 2.92360 2.08478 2.09427 2.66974 2.05427 2.67869 2.91996 2.09296 2.09191 2.05288 2.09094 2.08717 2.09114 2.25529 2.14360 1.88254 2.14623 2.07929 2.05221 2.14987 2.05390 2.07939 2.17997 2.05342 2.04979 1.93697 1.90268 1.87305 1.96297 1.86506 1.92083 2.18235 1.91038 2.19044 1.96792 1.86227 1.89884 1.93244 1.91335 1.88661 1.88388 2.13662 2.26259 2.18933 2.09060 2.00324 2.17339 2.20193 1.90785 1.98736 1.87435 1.90261 1.90910 1.92371 1.86198 1.83999 2.21010 2.23310 1.93868 1.93350 1.95942 1.87831 1.88247 1.86791 -1.55436 0.61700 2.69691 1.51575 -2.59608 -0.51616 -0.05335 3.09434 -3.13184 0.01585 -3.09602 0.03222 -0.01259 3.11564 2.04577 -0.07939 -2.11096 -0.98108 -3.10624 1.14538 0.01938 -3.11532 3.04790 -0.08680 -3.07772 0.05681 0.07156 -3.07709 -3.13151 0.01659 0.01209 -3.12299 -1.47593 1.65920 2.67051 -0.47755 0.56090 -2.58716 -0.01239 3.12930 3.13534 -0.00616 1.11302 -3.05380 -1.04280 -3.08519 -0.96882 1.04218 -1.00522 1.11115 3.12215 -3.13099 0.00503 0.02525 -3.12192 3.14051 -0.00117 0.00461 -3.13708 1.00917 3.09577 -1.10023 -1.08774 0.99886 3.08605 -3.12970 -1.04310 1.04409 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 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-0.00009 0.00017 0.00017 0.00015 0.00014 0.00106 0.00115 0.00102 0.00111 0.00101 0.00110 -0.00013 -0.00010 0.00002 0.00004 0.00083 0.00076 0.00085 0.00079 0.00072 0.00081 0.00081 0.00074 0.00083 0.00013 0.00013 0.00006 0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00046 -0.00043 -0.00038 -0.00044 -0.00041 -0.00036 -0.00046 -0.00043 -0.00038 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00006 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00012 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00006 0.00008 -0.00061 -0.00065 -0.00063 -0.00024 -0.00028 -0.00027 0.00054 0.00027 0.00022 -0.00005 -0.00024 -0.00025 0.00006 0.00005 0.00069 0.00060 0.00065 0.00061 0.00051 0.00056 0.00001 0.00010 0.00010 0.00020 0.00041 0.00072 0.00034 0.00066 -0.00002 -0.00003 0.00009 0.00008 -0.00004 -0.00013 0.00005 -0.00004 -0.00001 -0.00010 0.00002 0.00010 -0.00025 -0.00017 0.00034 0.00035 0.00032 0.00035 0.00035 0.00033 0.00037 0.00038 0.00035 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 -0.00005 0.00002 -0.00006 -0.00041 -0.00044 -0.00035 -0.00039 -0.00041 -0.00033 -0.00044 -0.00047 -0.00038 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00008 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00015 0.00000 0.00003 0.00009 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00007 0.00006 -0.00012 0.00007 -0.00001 -0.00003 0.00004 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00021 0.00006 0.00005 0.00003 0.00008 0.00001 0.00000 0.00003 -0.00003 -0.00022 0.00015 -0.00002 0.00004 0.00002 0.00004 -0.00046 -0.00045 -0.00043 -0.00037 -0.00036 -0.00034 0.00036 0.00024 0.00028 0.00016 -0.00021 -0.00016 -0.00015 -0.00010 0.00067 0.00064 0.00055 0.00150 0.00147 0.00138 0.00013 0.00013 -0.00069 -0.00069 0.00041 0.00056 0.00043 0.00057 0.00015 0.00013 0.00024 0.00022 0.00102 0.00103 0.00107 0.00107 0.00099 0.00100 -0.00010 0.00000 -0.00023 -0.00013 0.00116 0.00111 0.00117 0.00114 0.00108 0.00114 0.00118 0.00112 0.00118 0.00007 0.00008 0.00001 0.00003 0.00003 -0.00007 0.00001 -0.00009 -0.00087 -0.00087 -0.00073 -0.00083 -0.00082 -0.00069 -0.00090 -0.00089 -0.00076 2.39718 2.43701 2.47772 2.44105 2.44618 2.80108 2.68061 2.59925 2.78837 2.59143 1.94041 2.70470 2.73634 2.93823 2.07516 2.08035 2.65545 2.92365 2.08476 2.09425 2.66973 2.05426 2.67870 2.92001 2.09295 2.09191 2.05288 2.09098 2.08715 2.09115 2.25524 2.14365 1.88256 2.14624 2.07925 2.05218 2.14985 2.05389 2.07942 2.17994 2.05342 2.04981 1.93681 1.90267 1.87308 1.96306 1.86509 1.92083 2.18232 1.91038 2.19047 1.96790 1.86223 1.89891 1.93250 1.91323 1.88668 1.88387 2.13658 2.26264 2.18936 2.09054 2.00327 2.17340 2.20192 1.90785 1.98715 1.87440 1.90266 1.90913 1.92379 1.86199 1.83999 2.21012 2.23307 1.93846 1.93365 1.95940 1.87835 1.88249 1.86795 -1.55481 0.61656 2.69648 1.51538 -2.59643 -0.51651 -0.05299 3.09458 -3.13155 0.01601 -3.09623 0.03206 -0.01274 3.11555 2.04644 -0.07876 -2.11042 -0.97958 -3.10477 1.14676 0.01952 -3.11519 3.04721 -0.08750 -3.07731 0.05737 0.07199 -3.07652 -3.13136 0.01673 0.01233 -3.12277 -1.47491 1.66022 2.67158 -0.47648 0.56189 -2.58616 -0.01249 3.12930 3.13511 -0.00629 1.11418 -3.05269 -1.04163 -3.08405 -0.96774 1.04333 -1.00404 1.11227 3.12333 -3.13092 0.00512 0.02526 -3.12189 3.14055 -0.00125 0.00462 -3.13717 1.00829 3.09490 -1.10096 -1.08857 0.99803 3.08536 -3.13060 -1.04400 1.04333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.008473 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.952746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 12 12 12 13 13 15 16 16 16 17 18 18 18 14 8 8 9 9 10 11 13 12 14 27 11 15 14 19 20 17 16 21 22 15 23 17 18 24 25 26 28 29 30 1.2685 1.2896 1.3112 1.2917 1.2945 1.4823 1.4185 1.3755 1.4756 1.3713 1.0268 1.4313 1.448 1.5549 1.0981 1.1009 1.4052 1.5471 1.1032 1.1082 1.4128 1.0871 1.4175 1.5452 1.1075 1.107 1.0863 1.1065 1.1045 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 10 11 12 12 14 2 2 3 4 4 5 6 6 6 14 14 19 6 6 8 7 7 7 16 16 21 6 6 15 1 1 7 9 9 13 12 12 12 18 18 24 11 11 15 16 16 16 28 28 29 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 11 13 13 14 27 27 3 11 11 5 15 15 14 19 20 19 20 20 8 17 17 16 21 22 21 22 22 15 23 23 7 10 10 13 17 17 18 24 25 24 25 25 15 26 26 28 29 30 29 30 30 129.2187 122.8194 107.8617 122.9701 119.1347 117.5832 123.1782 117.6799 119.1403 124.9029 117.6525 117.4445 110.98 109.0153 107.318 112.4697 106.8602 110.0555 125.0395 109.4568 125.5027 112.7537 106.7004 108.7956 110.7208 109.627 108.0948 107.9386 122.4191 129.637 125.4395 119.7823 114.777 124.526 126.1613 109.3118 113.8673 107.3922 109.0117 109.3836 110.2206 106.6838 105.4236 126.6293 127.9471 111.078 110.7817 112.2664 107.619 107.8578 107.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 13 13 13 10 10 13 13 10 10 11 11 14 14 14 27 27 27 12 12 27 27 2 2 3 3 4 4 5 5 6 6 19 19 20 20 6 6 8 8 7 7 7 21 21 21 22 22 22 6 6 23 23 9 9 13 13 12 12 12 24 24 24 25 25 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 14 19 20 14 19 20 8 17 8 17 15 23 15 23 16 21 22 16 21 22 1 10 1 10 6 17 6 17 13 17 13 17 1 7 1 7 1 7 15 26 15 26 18 24 25 18 24 25 18 24 25 9 17 9 17 11 26 11 26 28 29 30 28 29 30 28 29 -89.0582 35.3516 154.5218 86.8461 -148.7442 -29.574 -3.0567 177.2925 -179.441 0.9082 -177.3886 1.8461 -0.7215 178.5132 117.2137 -4.5489 -120.9494 -56.2116 -177.9742 65.6253 1.1106 -178.4946 174.6318 -4.9735 -176.3405 3.2551 4.1003 -176.3042 -179.4225 0.9508 0.6927 -178.934 -84.5645 95.065 153.0088 -27.3617 32.1371 -148.2334 -0.7097 179.2957 179.6415 -0.3531 63.7711 -174.97 -59.7479 -176.7683 -55.5093 59.7127 -57.5949 63.6641 178.8861 -179.3924 0.2882 1.4465 -178.8729 179.9382 -0.0672 0.2641 -179.7414 57.821 177.3743 -63.0385 -62.323 57.2302 176.8175 -179.3186 -59.7654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.822781 0.000000 3.559351 2.195263 0.000000 6.309911 5.607797 6.506850 0.000000 5.738461 6.544909 6.734973 2.195266 0.000000 2.774712 3.562408 2.768425 4.500602 4.130969 0.000000 2.323815 5.821879 3.845531 7.986665 7.147791 3.699517 0.000000 3.784432 1.263311 1.263196 5.411397 5.926642 2.429358 4.649182 0.000000 5.395955 5.440855 5.912408 1.261381 1.261555 3.567405 6.942091 4.966222 0.000000 2.418324 4.239010 2.641137 5.922863 5.279157 1.459638 2.404650 2.976979 4.912021 0.000000 3.420838 2.306035 2.305991 4.214108 4.532581 1.363162 4.587952 1.402717 3.622852 2.512482 0.000000 2.886250 6.820996 4.909832 9.037901 8.171038 4.955973 1.436802 5.740789 8.012457 3.780910 5.763253 0.000000 3.414749 4.539020 4.106951 3.589118 2.812607 1.363584 4.553674 3.576873 2.466029 2.491375 2.239415 5.730605 0.000000 1.228166 4.821603 3.138616 6.645793 5.945567 2.476633 1.391545 3.633816 5.643420 1.513583 3.354289 2.487344 3.331871 0.000000 4.275200 4.257643 4.518529 2.305982 2.306138 2.209197 5.731657 3.630823 1.406387 3.617317 2.251682 6.862610 1.377473 4.419341 0.000000 3.559699 6.728966 4.870379 9.772066 9.190061 5.669521 2.460659 5.825428 8.861286 4.569690 6.182384 1.524011 6.643097 3.325792 7.628167 0.000000 4.278283 2.908270 3.620880 2.898735 3.648336 2.209032 5.748932 2.516729 2.536499 3.626545 1.377497 6.879892 2.251657 4.430063 1.416687 7.379094 0.000000 4.584595 6.867029 4.860910 10.476893 9.961942 6.138545 2.999059 6.009193 9.574109 4.910006 6.578174 2.536260 7.256728 4.029808 8.257998 1.522123 7.890239 0.000000 3.212672 4.019747 2.160084 6.547803 6.089523 2.129892 2.676589 2.805421 5.624685 1.089401 2.777815 4.072691 3.309413 2.202436 4.283232 4.625541 4.037203 4.625240 0.000000 3.057067 5.211871 3.665998 6.122486 5.117689 2.048763 2.655868 3.963814 4.995164 1.100052 3.311188 4.021770 2.559696 2.104847 3.866674 5.068260 4.212156 5.386746 1.727225 0.000000 2.592335 7.056140 5.355368 8.751502 7.830101 5.033229 2.072301 6.000762 7.736795 4.076321 5.858834 1.095467 5.620926 2.628885 6.698174 2.154618 6.825935 3.475593 4.606298 4.302348 0.000000 3.842862 7.752711 5.749288 9.805794 8.763905 5.689995 2.050062 6.632221 8.718070 4.409226 6.612196 1.095295 6.385670 3.300981 7.608090 2.165230 7.729541 2.786071 4.637520 4.416635 1.770586 0.000000 3.623643 5.563911 4.877007 4.155908 2.772662 2.136094 4.502142 4.527117 2.913644 2.753105 3.258444 5.623780 1.082578 3.453995 2.244899 6.735784 3.318873 7.398326 3.664272 2.404345 5.459929 6.134698 0.000000 4.311735 7.679266 5.908723 10.601890 9.976789 6.642655 3.388715 6.824034 9.695508 5.581709 7.161001 2.146878 7.540133 4.250665 8.515246 1.095976 8.305635 2.145483 5.701984 6.027977 2.451483 2.500729 7.578017 0.000000 3.122556 5.942261 4.288075 9.192444 8.824578 5.279990 2.734057 5.148153 8.378398 4.393282 5.592858 2.160228 6.301644 3.145584 7.135291 1.096515 6.751232 2.145015 4.480458 5.090376 2.493632 3.071477 6.547061 1.763822 0.000000 5.136782 2.821706 4.148832 2.824397 4.179913 3.254578 6.693185 2.911791 2.941607 4.628193 2.192717 7.778073 3.300552 5.377765 2.240815 8.149872 1.082271 8.637584 4.933645 5.267094 7.714238 8.673118 4.345837 9.058695 7.432430 0.000000 3.207424 6.066077 3.967576 8.352601 7.465566 3.941048 1.015966 4.873891 7.283204 2.497924 4.864495 2.111598 4.826016 2.083583 6.055279 2.997678 6.074734 3.054070 2.456469 2.530092 2.935244 2.304866 4.731260 3.939215 3.422562 7.034993 0.000000 5.252740 7.776165 5.686011 11.151712 10.464413 6.742140 3.338328 6.850607 10.178700 5.402543 7.326207 2.779936 7.788034 4.581237 8.890150 2.170048 8.638240 1.094652 5.111557 5.684029 3.771644 2.581245 7.801424 2.518979 3.064681 9.447380 3.179524 0.000000 5.320983 7.148564 5.294602 11.154017 10.793251 6.906288 4.007939 6.445964 10.324123 5.773258 7.179855 3.478927 8.081369 4.900490 8.988686 2.158425 8.490759 1.094774 5.426963 6.350235 4.294575 3.770427 8.310164 2.450987 2.484991 9.147281 4.107987 1.771461 0.000000 4.362056 6.065485 3.988948 9.854588 9.420754 5.449782 2.741475 5.195879 8.973542 4.222195 5.830682 2.839313 6.645868 3.631219 7.617958 2.176149 7.183263 1.094452 3.759281 4.749894 3.836331 3.197681 6.863237 3.067683 2.490255 7.919692 2.601415 1.775606 1.768105 0.000000 0.7757993 0.2077145 0.1741398 -14.23995 -14.22681 -14.12209 -14.04766 -10.03024 -10.02062 -9.99439 -9.98913 -9.98637 -9.95918 -9.94444 -9.90126 -9.89099 -1.16077 -1.14832 -1.00626 -0.99051 -0.98478 -0.97571 -0.87865 -0.82695 -0.80285 -0.75219 -0.72639 -0.69273 -0.66710 -0.64068 -0.58729 -0.56660 -0.54076 -0.53460 -0.52746 -0.52088 -0.49887 -0.49720 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2.179496 6.001505 6.574533 2.468345 2.508419 7.285974 0.000000 3.827677 5.176502 4.369405 7.354247 7.375836 4.710581 2.766688 4.562593 6.801832 4.652608 4.664749 2.175952 5.391005 3.511230 5.754680 1.106989 5.361423 2.189842 5.016944 5.530334 2.520286 3.093197 5.860076 1.776529 0.000000 6.110117 2.719552 4.189129 2.789734 4.220962 3.355728 5.778610 2.899434 2.956492 4.766161 2.230768 6.800727 3.363374 5.478002 2.254617 6.575098 1.086340 6.529823 5.022150 5.416036 7.181777 7.691433 4.399074 7.558470 5.838094 0.000000 3.230758 4.060012 2.055582 7.405709 7.229079 3.253244 1.026831 3.002346 6.645159 2.550169 3.439041 2.169569 4.494859 2.058860 5.249862 2.835745 4.746451 2.887509 2.310720 3.528300 3.011815 2.563064 5.005220 3.856712 3.134521 5.458638 0.000000 5.614066 5.607838 4.350234 9.614349 9.803306 6.208256 3.479526 5.160323 9.095504 5.725373 5.986037 2.848161 7.338984 4.835957 7.807559 2.200368 7.064245 1.106479 5.479367 6.680944 3.843975 2.631696 7.904085 2.548479 3.114282 7.447120 3.206329 0.000000 5.984668 5.177457 4.625863 8.844440 9.325074 6.229509 4.117939 5.003597 8.515433 6.152139 5.749579 3.543448 7.191958 5.300634 7.369074 2.195108 6.542899 1.104484 6.086408 7.180041 4.371906 3.824084 7.865762 2.510247 2.538890 6.734521 3.895135 1.784376 0.000000 5.000166 3.864981 2.889000 7.957906 8.335061 4.794207 2.863193 3.468379 7.517228 4.635801 4.338277 2.906387 5.926592 4.052298 6.223655 2.215374 5.358672 1.106584 4.418024 5.698695 3.918651 3.239063 6.641623 3.116938 2.562633 5.682554 2.331300 1.788790 1.777650 0.000000 0.6032143 0.2429713 0.2071287 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7759 LenP2D= 25337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.53D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -943.338981089388 -943.444748937530 -0.105767848142 -941.083154935704 2.361594001826 -941.672494494360 -0.589339558656 -941.015805359574 0.656689134787 -943.865323448033 -2.849518088459 -943.269672944933 0.595650503100 -943.859239789041 -0.589566844109 -943.791512416807 0.067727372234 -943.954968815931 -0.163456399124 -943.956229938996 -0.001261123065 -943.956447261816 -0.000217322820 -943.956491646681 -0.000044384865 -943.956498064834 -0.000006418153 -943.956498849171 -0.000000784336 -943.956533018858 -0.000034169688 -943.956527866032 0.000005152826 -943.956533939925 -0.000006073893 -943.956534114512 -0.000000174587 -943.956534371447 -0.000000256935 -943.956534408185 -0.000000036738 -943.956534412581 -0.000000004396 -943.956534414666 -0.000000002085 -943.956534414888 -0.000000000221 -943.956534414939 -0.000000000051 -943.956534415 25 9.412458678844e+02 -4.885674502966e+03 1.661940230557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52878364e+00 -9.40286134e-01 1.89598283e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011882159 -0.007904185 -0.044838373 -0.027269982 0.026277426 -0.015933851 0.044968887 -0.008796319 0.016087948 -0.024017624 0.033715830 -0.017507579 0.008363276 -0.043956620 0.016017929 0.031905579 -0.017769092 0.021159549 -0.025877532 0.002682394 0.006471062 -0.006042496 0.010923286 -0.006554479 -0.009773636 0.000999335 -0.003676242 -0.012584908 -0.022500923 0.023241954 -0.014302691 -0.000669656 -0.006610331 0.008339477 -0.007056598 -0.010219932 0.019029387 -0.017370393 0.009669410 0.032443024 0.010517568 0.034247498 0.006408935 0.019169854 -0.003933922 0.003763373 0.003306284 -0.003267568 -0.029154863 0.018258620 -0.014253142 0.002992781 0.003131752 0.000693628 0.002356854 0.007830740 -0.004259570 -0.001716368 -0.006521375 0.003663585 -0.003548780 -0.003430637 -0.003764887 0.006383322 -0.005205390 0.002193161 -0.001982115 -0.003144006 -0.000084930 0.003973320 -0.003928793 -0.005348260 -0.004775069 0.000862386 -0.004700114 -0.002796522 0.001861463 -0.001575081 -0.000245070 0.002763464 0.004272306 0.005430013 -0.003424444 0.005483038 0.003925081 0.005193771 -0.000646224 -0.004313494 0.004184254 0.003973418 0.044968887 0.015116149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.986472302048 -943.986484557284 -0.000012255236 -943.986483375790 0.000001181494 -943.986484608208 -0.000001232418 -943.986484633265 -0.000000025057 -943.986484635994 -0.000000002729 -943.986484637497 -0.000000001502 -943.986484637855 -0.000000000358 -943.986484637898 -0.000000000043 -943.986484637878 0.000000000020 -943.986484638 10 9.399613532174e+02 -4.889863101736e+03 1.664742037032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.13253 0.85918 0.97516 0.85589 1.24684 1.03412 1.09152 0.43892 0.24532 0.36813 1.13278 0.85879 0.99445 0.93449 1.27719 0.91569 1.08646 0.41504 0.20958 0.35587 1.13271 0.85891 0.98105 0.94437 0.97412 1.31364 1.01230 0.27460 0.43721 0.33728 1.13278 0.85880 0.99336 0.93040 1.19494 1.06221 1.02330 0.38390 0.29274 0.32380 1.13278 0.85880 0.99279 0.93184 1.21298 0.90481 1.16265 0.39604 0.20980 0.40108 1.15925 0.83098 0.83655 0.69062 1.02510 0.97415 1.06903 0.16555 0.08558 0.28196 1.15919 0.83113 0.82923 0.70715 0.98977 1.01872 1.09706 0.13318 0.21484 0.37025 1.15961 0.83053 0.89172 0.62934 0.97592 0.97550 0.97354 0.17754 0.10386 0.23269 1.15963 0.83051 0.89422 0.63157 0.99084 0.95274 0.97691 0.21127 0.06965 0.24124 1.17428 0.81413 0.73533 0.71408 0.85252 0.93235 0.87077 0.13074 0.19847 0.12706 1.17425 0.81430 0.76654 0.21603 0.89147 0.78149 0.91744 0.02624 -0.08955 0.11932 1.17431 0.81428 0.73308 0.63182 0.82819 0.94160 0.86665 0.10942 0.14605 0.10975 1.17438 0.81415 0.76627 0.52000 0.80421 0.96675 0.81514 0.10542 0.13292 0.15035 1.17453 0.81418 0.78887 0.23305 0.85170 0.84059 0.79516 0.06707 0.05714 0.13738 1.17427 0.81412 0.76238 0.33665 0.82671 0.92256 0.86797 0.01318 -0.17332 0.11063 1.17430 0.81431 0.72619 0.60745 0.92548 0.85712 0.87205 0.18945 0.05747 0.12698 1.17434 0.81410 0.75485 0.57289 0.84728 0.95164 0.82681 0.13992 0.15923 0.18165 1.17424 0.81441 0.72385 0.68788 0.91573 0.87222 0.91835 0.21599 0.13234 0.22859 0.50555 0.21245 0.50772 0.23357 0.50864 0.23339 0.51262 0.26958 0.50138 0.17175 0.51195 0.27932 0.51209 0.27196 0.49906 0.16919 0.48264 0.16141 0.50996 0.27814 0.51003 0.25953 0.51056 0.27151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.247617 -0.180334 -0.266196 -0.196248 -0.203575 -0.118761 -0.350525 0.049739 0.041416 -0.549724 0.382460 -0.355157 -0.249564 0.240344 0.344846 -0.350797 -0.422698 -0.683597 0.282009 0.258706 0.257963 0.217795 0.326872 0.208728 0.215956 0.331745 0.355952 0.211900 0.230438 0.217924 0.00000 1.65678895e+00 -4.09202434e-02 1.09985437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2111 -0.1040 2.7956 5.0557 -111.6474 -124.4684 -102.7044 -3.9415 -11.7489 -6.1119 1.2926 -11.5284 10.2357 -3.9415 -11.7489 -6.1119 40.0653 44.9084 -25.6449 -59.3482 17.4882 19.7222 -22.5793 1.4583 -17.4336 1.4300 -4779.7721 -1716.2410 -748.5745 -76.6560 -424.3069 62.1363 -14.6269 -244.2455 -3.7753 -1081.3573 -964.2664 -367.4349 -12.4702 -113.4855 13.6901 0 -943.9864846 4.433E-9 9.116E-6 0.9610444,-8.5710509,7.6100065,-2.9304083,-8.7350262,-4.5440808 C01[X(C9H12N4O5)] 1.6567889 -0.0409202 1.0998544 @ -0.000006679 -0.000015890 -0.000000881 -0.000004766 0.000006102 0.000005209 -0.000014108 0.000011722 -0.000010388 -0.000007665 -0.000000284 -0.000003524 -0.000005395 -0.000001531 0.000004849 -0.000006853 -0.000000388 -0.000001998 0.000028566 0.000000629 0.000004188 0.000028163 -0.000013326 -0.000015812 0.000010721 -0.000010280 -0.000005857 0.000011176 0.000002210 0.000016392 -0.000006755 -0.000001134 0.000004772 0.000004753 0.000004311 -0.000002341 0.000006641 -0.000003987 -0.000011040 -0.000019330 0.000020730 0.000003558 -0.000002961 0.000000804 0.000006693 -0.000000854 -0.000013346 -0.000001893 -0.000002519 -0.000000144 -0.000000684 -0.000017583 0.000017799 -0.000027812 -0.000005810 0.000003199 -0.000000273 0.000003136 0.000002806 0.000004919 -0.000003232 0.000005074 0.000012397 0.000002160 0.000006052 0.000003620 0.000004131 0.000000458 0.000003306 -0.000003575 -0.000004051 -0.000001468 0.000001584 0.000001797 0.000005784 -0.000002218 -0.000004058 -0.000003502 -0.000012224 0.000001106 -0.000003503 0.000007087 -0.000005209 0.000011044 0.000007198 -0.000007549 0.000002354 0.000007210 -0.000003619 0.000001891 244.12009999999987 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000164835 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19690.inp" -scrdir="/scratch/" chk=000164835-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000051 0.079477 0.030860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.1731984519 204 480 204 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.127166 0.000000 4.616679 2.287561 0.000000 6.837170 5.485295 6.560820 0.000000 5.752990 6.523181 6.848649 2.292988 0.000000 3.195902 3.659648 2.885388 4.585692 4.180577 0.000000 2.346697 4.793354 2.944878 7.406551 6.985454 3.293491 0.000000 4.932987 1.289602 1.311179 5.396267 5.975970 2.528244 3.684538 0.000000 5.742326 5.391681 6.014648 1.291743 1.294471 3.649369 6.548846 5.000966 0.000000 2.446677 4.458717 2.873172 6.024256 5.321734 1.482253 2.466853 3.178158 5.002910 0.000000 4.295020 2.329457 2.365443 4.227485 4.563300 1.418526 3.778100 1.431252 3.656265 2.620722 0.000000 2.917119 5.800918 4.139536 8.351454 7.938855 4.612908 1.475567 4.851271 7.541984 3.873711 5.010395 0.000000 3.541569 4.570967 4.216593 3.666036 2.845416 1.375466 4.342098 3.639001 2.532103 2.509781 2.258545 5.510208 0.000000 1.268523 5.076075 3.386039 6.683187 5.929644 2.503021 1.371317 3.847041 5.674302 1.554884 3.447088 2.502030 3.318498 0.000000 4.719867 4.206152 4.585733 2.345532 2.345244 2.254953 5.233124 3.638518 1.448009 3.679145 2.245757 6.325935 1.412763 4.432696 0.000000 4.011826 5.518602 4.361310 8.264188 8.214103 5.144246 2.517280 4.853104 7.656117 4.797686 5.164119 1.547102 5.998872 3.579650 6.507212 0.000000 5.119337 2.847120 3.682764 2.883992 3.682217 2.305379 4.974416 2.521724 2.555054 3.753366 1.405211 6.080649 2.308628 4.518196 1.417501 6.060898 0.000000 5.123082 4.914996 3.911848 8.630837 8.900271 5.522140 3.110119 4.495999 8.161171 5.254164 5.215829 2.591451 6.567894 4.371035 6.925995 1.545177 6.180895 0.000000 3.319226 4.164327 2.282726 6.640399 6.163592 2.112736 2.614309 2.909407 5.722434 1.098133 2.813429 4.078173 3.339289 2.220074 4.334454 4.988092 4.118097 5.150271 0.000000 2.574692 5.410302 3.895693 6.261537 5.190348 2.092958 3.299658 4.154408 5.119812 1.100876 3.424146 4.599298 2.618754 2.150006 3.964151 5.675488 4.355129 6.257900 1.801934 0.000000 2.434712 6.550953 4.954861 8.389659 7.732929 4.832142 2.080862 5.542638 7.500637 4.081155 5.441537 1.103220 5.502746 2.542106 6.404314 2.195083 6.391919 3.541193 4.518212 4.609155 0.000000 3.670069 6.411866 4.560140 9.362420 8.927130 5.403547 2.111694 5.478892 8.537277 4.470872 5.806731 1.108242 6.395720 3.211936 7.273771 2.184846 6.977204 2.824925 4.470946 5.134144 1.790188 0.000000 3.330072 5.624295 5.035930 4.214176 2.761084 2.162600 4.674896 4.623879 2.948588 2.781248 3.296998 5.766368 1.087072 3.445332 2.266502 6.433243 3.370523 7.182342 3.739191 2.482198 5.571731 6.623413 0.000000 4.647628 6.569617 5.454440 9.119047 9.014591 6.163296 3.439602 5.951205 8.519875 5.770416 6.232823 2.155121 6.932916 4.432993 7.447343 1.107547 7.066497 2.179496 6.001505 6.574532 2.468345 2.508420 7.285974 0.000000 3.827678 5.176502 4.369405 7.354247 7.375836 4.710581 2.766688 4.562594 6.801832 4.652608 4.664749 2.175952 5.391005 3.511230 5.754679 1.106990 5.361422 2.189842 5.016944 5.530334 2.520285 3.093197 5.860076 1.776529 0.000000 6.110118 2.719552 4.189129 2.789735 4.220962 3.355728 5.778610 2.899435 2.956492 4.766161 2.230768 6.800728 3.363374 5.478001 2.254618 6.575099 1.086340 6.529824 5.022150 5.416036 7.181777 7.691434 4.399074 7.558471 5.838094 0.000000 3.230758 4.060012 2.055582 7.405710 7.229080 3.253244 1.026831 3.002346 6.645160 2.550169 3.439042 2.169570 4.494859 2.058860 5.249862 2.835745 4.746451 2.887509 2.310719 3.528300 3.011816 2.563064 5.005220 3.856712 3.134522 5.458639 0.000000 5.614066 5.607838 4.350234 9.614350 9.803306 6.208256 3.479526 5.160323 9.095504 5.725373 5.986037 2.848161 7.338984 4.835957 7.807559 2.200368 7.064245 1.106480 5.479367 6.680944 3.843975 2.631695 7.904085 2.548478 3.114282 7.447121 3.206329 0.000000 5.984668 5.177457 4.625863 8.844440 9.325074 6.229509 4.117939 5.003597 8.515433 6.152138 5.749579 3.543448 7.191958 5.300634 7.369074 2.195108 6.542899 1.104483 6.086407 7.180040 4.371906 3.824084 7.865762 2.510247 2.538890 6.734521 3.895135 1.784376 0.000000 5.000166 3.864981 2.889000 7.957906 8.335061 4.794206 2.863193 3.468379 7.517228 4.635801 4.338277 2.906388 5.926592 4.052298 6.223654 2.215375 5.358672 1.106585 4.418023 5.698694 3.918652 3.239063 6.641623 3.116938 2.562634 5.682554 2.331300 1.788791 1.777650 0.000000 C9H12N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:18,16,12,17,13,10,15,14,11,7,6,9,8,1,4,5,2,3/E:(15,16)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1,18.1/rA:30O1O1O1O1O1NNNNCC3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s6;s6s8;s7;s6;s1s7s10;s9s13;s12;s11s15;s16;s10;s10;s12;s12;s13;s16;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6032142 0.2429712 0.2071287 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7759 LenP2D= 25337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.53D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -943.352550867524 -943.450667231482 -0.098116363958 -941.164389851830 2.286277379651 -941.657515877035 -0.493126025205 -941.038681800595 0.618834076440 -943.913993028845 -2.875311228249 -943.842938031246 0.071054997599 -943.820773606044 0.022164425202 -943.979812565499 -0.159038959455 -943.983434591640 -0.003622026141 -943.986127625770 -0.002693034131 -943.986569190471 -0.000441564701 -943.986593030840 -0.000023840369 -943.986516104441 0.000076926400 -943.986514204798 0.000001899642 -943.986516505816 -0.000002301018 -943.986516733432 -0.000000227616 -943.986516887563 -0.000000154131 -943.986516951823 -0.000000064260 -943.986516958323 -0.000000006499 -943.986516958312 0.000000000011 -943.986516958415 -0.000000000104 -943.986516958439 -0.000000000024 -943.986516958 23 9.399610544482e+02 -4.889862528517e+03 1.664741758658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 7.33D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 7.19D+02 8.01D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 1.85D+00 1.10D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 2.30D-03 3.65D-03. 69 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 2.99D-07 3.97D-05. 16 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 2.35D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 8.02D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.990 -12.980 171.428 22.525 9.488 101.767 398.208 -44.276 475.858 92.607 46.325 193.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.500S 2017-09-12T00:44:01.000+02:00 -18.82862 -18.82760 -18.81388 -18.81328 -18.76083 -14.24673 -14.22949 -14.13393 -14.04979 -10.03550 -10.02966 -10.00342 -9.99955 -9.99098 -9.97240 -9.94774 -9.91347 -9.89787 -1.13824 -1.12390 -0.99037 -0.97841 -0.96985 -0.96810 -0.86915 -0.82127 -0.79437 -0.74046 -0.72030 -0.69157 -0.65822 -0.64011 -0.58290 -0.56350 -0.55238 -0.53911 -0.52956 -0.51180 -0.49307 -0.48931 -0.48649 -0.48248 -0.47659 -0.46285 -0.45607 -0.43813 -0.42257 -0.41440 -0.41273 -0.40327 -0.39280 -0.38003 -0.36733 -0.35523 -0.32119 -0.31863 -0.31037 -0.29826 -0.29120 -0.28863 -0.28081 -0.27140 -0.26971 -0.26769 -0.25234 -0.23973 -0.23103 -0.16773 -0.14740 -0.06505 -0.04734 -0.00811 0.02305 0.04312 0.04458 0.06271 0.07916 0.08146 0.08679 0.09246 0.09612 0.10294 0.10823 0.11159 0.12408 0.13281 0.13756 0.14535 0.14940 0.15775 0.16656 0.17442 0.17819 0.18326 0.19369 0.19836 0.20729 0.21641 0.23128 0.24207 0.24552 0.25527 0.26373 0.26612 0.27516 0.27800 0.28372 0.28477 0.29752 0.30393 0.30934 0.31808 0.33233 0.34405 0.34612 0.35627 0.36753 0.38679 0.38985 0.40127 0.40394 0.42273 0.43812 0.45321 0.45622 0.47502 0.47968 0.49868 0.50211 0.50838 0.51902 0.53350 0.54205 0.54837 0.57120 0.59253 0.60878 0.63026 0.63844 0.64886 0.66289 0.67230 0.68298 0.71510 0.72793 0.73088 0.73823 0.74695 0.78129 0.78521 0.80035 0.82482 0.84427 0.85487 0.87285 0.87900 0.90153 0.90821 0.91969 0.95587 0.96694 0.97408 0.99148 1.00599 1.01463 1.03666 1.07814 1.08748 1.09243 1.11992 1.14426 1.16005 1.19938 1.20665 1.26627 1.29249 1.29606 1.34042 1.35728 1.39809 1.49771 1.53200 1.54629 1.64633 1.72112 1.74613 22.24885 22.41140 22.43076 22.48665 22.54263 22.57152 22.59098 22.63323 22.66774 31.29562 31.33150 31.43250 31.46281 41.42666 41.43551 41.51489 41.53186 41.54390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.247660 -0.180337 -0.266115 -0.196243 -0.203580 -0.118460 -0.350606 0.049833 0.041418 -0.550090 0.381974 -0.355033 -0.249543 0.240486 0.344858 -0.350684 -0.422590 -0.683645 0.282165 0.258744 0.257951 0.217773 0.326816 0.208685 0.215922 0.331727 0.355986 0.211900 0.230449 0.217898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N N C C C C C C C C C -0.247660 -0.180337 -0.266115 -0.196243 -0.203580 -0.118460 0.005380 0.049833 0.041418 -0.009180 0.381974 0.120692 0.077273 0.240486 0.344858 0.073923 -0.090863 -0.023398 0.00000 -1.77681863e+00 3.76077618e-04 -8.93695187e-01 2.07990297e+02 -1.29799038e+01 1.71427950e+02 2.25252146e+01 9.48832495e+00 1.01767137e+02 -20.8705 -10.8155 -0.0010 -0.0009 -0.0005 5.7552 11.6319 30.9127 33.5114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9439 30.6126 33.2624 55.6325 65.9479 79.9310 105.4213 123.2341 143.2021 151.5454 200.1084 210.2893 233.7049 258.7035 292.0111 318.2379 329.5501 338.0866 421.7060 450.3531 481.7311 501.0123 567.8094 573.5375 590.2738 601.2944 669.4487 683.5363 700.3854 719.2935 732.4605 749.5140 761.6420 797.7340 841.3733 857.2890 871.7962 886.6431 933.6571 942.2711 960.5934 1011.0963 1065.1120 1085.5055 1091.6502 1113.4353 1136.5083 1158.1667 1200.3522 1207.4320 1234.9677 1246.9465 1262.4789 1279.2101 1328.3314 1337.7119 1341.3563 1352.6238 1359.7299 1373.4774 1394.4882 1400.6318 1445.1903 1453.8375 1463.4152 1469.0165 1481.9940 1482.5524 1490.0850 1517.1392 1518.8455 1638.3148 2974.5310 2985.8398 2989.9353 3040.3238 3070.0373 3070.4764 3078.3246 3082.0031 3144.1670 3254.6798 3262.4269 3466.8485 3.5285 5.6102 5.6298 9.3721 11.8094 4.8378 2.2394 10.2328 8.8702 5.2381 3.7014 4.6462 1.5225 4.3801 4.8633 9.4792 8.1963 2.6987 2.4196 5.8085 2.4884 8.1615 4.2730 4.1148 4.4382 4.9085 5.9414 6.7955 5.6665 1.1322 13.5145 1.5195 4.8302 4.5807 1.9753 1.8131 1.8897 1.4842 1.7810 2.3705 6.5468 1.8416 2.0127 3.1714 2.8214 2.0497 1.9937 1.3973 2.4041 4.5174 3.7224 1.2137 1.9591 1.3105 2.2304 2.7348 1.6261 1.3087 6.7770 4.2260 3.7859 1.2247 3.3714 2.0419 1.0759 1.0826 1.0546 2.3696 1.1535 4.8578 1.6366 6.8437 1.0369 1.0668 1.0606 1.0998 1.0994 1.0606 1.0976 1.0989 1.1058 1.1001 1.1003 1.0789 0.0005 0.0031 0.0037 0.0171 0.0303 0.0182 0.0147 0.0916 0.1072 0.0709 0.0873 0.1211 0.0490 0.1727 0.2443 0.5656 0.5245 0.1817 0.2535 0.6941 0.3402 1.2070 0.8117 0.7975 0.9111 1.0456 1.5688 1.8707 1.6377 0.3451 4.2719 0.5029 1.6509 1.7175 0.8239 0.7851 0.8462 0.6874 0.9147 1.2401 3.5593 1.1093 1.3453 2.2018 1.9810 1.4971 1.5173 1.1043 2.0409 3.8803 3.3449 1.1118 1.8397 1.2635 2.3187 2.8834 1.7238 1.4107 7.3823 4.6970 4.3376 1.4156 4.1487 2.5429 1.3576 1.3764 1.3647 3.0687 1.5089 6.5878 2.2245 10.8227 5.4053 5.6036 5.5861 5.9895 6.1049 5.8913 6.1282 6.1497 6.4408 6.8657 6.9001 7.6402 0.2106 0.5693 2.9606 6.7031 0.7813 0.3007 0.1992 8.0729 9.7043 2.5931 0.3808 1.2299 2.3692 8.1382 1.1971 1.5250 0.5808 5.9449 5.6547 4.2824 6.9382 1.4001 3.5214 3.6580 2.7174 9.8939 17.8834 9.2407 21.6354 121.6575 10.0282 27.6922 42.3333 3.5412 3.1574 4.2760 11.9946 40.6313 4.3288 7.7731 9.3808 6.1279 3.6078 39.2661 26.1180 0.6895 4.4761 18.7335 119.2775 75.2634 342.3394 30.1425 106.2314 84.2567 26.5544 141.8186 28.7129 3.6021 38.7138 107.9580 2.8719 26.6935 61.2878 39.0028 7.3224 19.9062 11.2505 66.4304 3.0746 97.8166 155.6914 192.8215 22.6661 39.9944 28.1228 8.5162 83.1563 11.2631 14.8544 25.7282 0.1214 21.2307 19.9127 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